Details of the Drug

General Information of Drug (ID: DM5NKXO)

• Drug Name: Pyrrolidine derivative 5
• Synonyms: PMID28067079-Compound-33
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 290.33
  Topological Polar Surface Area (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C16H19FN2O2
  IUPAC Name: butyl 3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylate
  Canonical SMILES: CCCCOC(=O)N1CCC(C1)(C#CC2=CC=CC=N2)F
  InChI: InChI=1S/C16H19FN2O2/c1-2-3-12-21-15(20)19-11-9-16(17,13-19)8-7-14-6-4-5-10-18-14/h4-6,10H,2-3,9,11-13H2,1H3
  InChIKey: NCBPLEITPLWATL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 86291332
  TTD ID: D0Q1WV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 5 (mGluR5)	TTHS256	GRM5_HUMAN	Not Available	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Metabotropic glutamate receptor 5 (mGluR5)	DTT	GRM5	9.81E-07	-0.26	-0.54

References

• [1] mGlu5 negative allosteric modulators: a patent review (2013 - 2016).Expert Opin Ther Pat. 2017 Jun;27(6):691-706.
• [2] Metabolism and disposition of the metabotropic glutamate receptor 5 antagonist (mGluR5) mavoglurant (AFQ056) in healthy subjects. Drug Metab Dispos. 2013 Sep;41(9):1626-41.
• [3] Pipeline of Addex Pharma. Addex Pharma. 2009.
• [4] The challenges of clinical trials in fragile X syndrome. Psychopharmacology (Berl) 2014; 231(6): 1237-1250.
• [5] Social Communication is an Emerging Target for Pharmacotherapy in Autism Spectrum Disorder - A Review of the Literature on Potential Agents. J Can Acad Child Adolesc Psychiatry. 2014 February; 23(1):20-30.
• [6] A proof-of-concept study evaluating the effect of ADX10059, a metabotropic glutamate receptor-5 negative allosteric modulator, on acid exposure and... Gut. 2009 Sep;58(9):1192-9.
• [7] Glutamate- and GABA-based CNS therapeutics. Curr Opin Pharmacol. 2006 Feb;6(1):7-17.
• [8] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 293).
• [9] Fenobam: a clinically validated nonbenzodiazepine anxiolytic is a potent, selective, and noncompetitive mGlu5 receptor antagonist with inverse agon... J Pharmacol Exp Ther. 2005 Nov;315(2):711-21.
• [10] Clinical pipeline report, company report or official report of Roche.